1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

C13H23N3O5S2 — CID 156903007

IUPAC1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCCSCCO)c(=O)n1CCCSCCO
InChIInChI=1S/C13H23N3O5S2/c17-5-9-22-7-1-3-15-11(19)14-12(20)16(13(15)21)4-2-8-23-10-6-18/h17-18H,1-10H2,(H,14,19,20)
InChIKeyDZQSBQSSUAZCLO-UHFFFAOYSA-N
MW365.48 g/mol
LogP-1.07
Rot. Bonds12

About 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 156903007) has the molecular formula C13H23N3O5S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID156903007
Molecular FormulaC13H23N3O5S2
Molecular Weight365.48 g/mol
Exact Mass365.11
IUPAC Name1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CCCSCCO)c(=O)n1CCCSCCO
InChIInChI=1S/C13H23N3O5S2/c17-5-9-22-7-1-3-15-11(19)14-12(20)16(13(15)21)4-2-8-23-10-6-18/h17-18H,1-10H2,(H,14,19,20)
InChIKeyDZQSBQSSUAZCLO-UHFFFAOYSA-N
XLogP-1.07
TPSA117.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 156903007) is 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CCCSCCO)c(=O)n1CCCSCCO.
What is the InChIKey of 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DZQSBQSSUAZCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S2/c17-5-9-22-7-1-3-15-11(19)14-12(20)16(13(15)21)4-2-8-23-10-6-18/h17-18H,1-10H2,(H,14,19,20).
What are the key properties of 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 365.48 g/mol, XLogP of -1.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(2-hydroxyethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 156903007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).